1-Methyl-3-butylxanthine

Base Information

Chemical Name:1-Methyl-3-butylxanthine
CAS No.:31542-48-0
Molecular Formula:C₁₀H₁₄N₄O₂
Molecular Weight:222.247
Hs Code.:
DSSTox Substance ID:DTXSID80185445
Nikkaji Number:J361.815C
Wikidata:Q83056471
ChEMBL ID:CHEMBL130969
Mol file:31542-48-0.mol

Synonyms:1-methyl-3-butylxanthine;SC 2764

Suppliers and Price of 1-Methyl-3-butylxanthine

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 3 raw suppliers

Chemical Property of 1-Methyl-3-butylxanthine

Chemical Property:

Vapor Pressure:1.95E-08mmHg at 25°C
Melting Point:207-214 °C
Boiling Point:454.1°Cat760mmHg
PKA:9.00±0.10(Predicted)
Flash Point:228.4°C
PSA：72.68000
Density:1.28g/cm³
LogP:0.22340
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:222.11167570
Heavy Atom Count:16
Complexity:307

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCN1C2=C(C(=O)N(C1=O)C)NC=N2

Technology Process of 1-Methyl-3-butylxanthine

There total 6 articles about 1-Methyl-3-butylxanthine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

: N-(6-Amino-1-butyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-formamide

: 31542-48-0
1-Methyl-3-butylxanthine

Guidance literature:: With sodium hydroxide; for 1.5h; Heating;
DOI:10.1021/jm00100a008

Reference yield:

: 53681-50-8
6-amino-1-butyl-3-methyluracil

: 31542-48-0
1-Methyl-3-butylxanthine

Guidance literature:: With sodium nitrite; dann Behandeln mit wss.Essigsaeure, mit wss.HS, mit Ameisensaeure und mit wss.NaOH;

Reference yield:

: 6135-36-0
methyl(n-butyl)urea

: 31542-48-0
1-Methyl-3-butylxanthine

Guidance literature:: Multi-step reaction with 4 steps

1: 1.) acetic anhydride, 2.) 10percent aq. NaOH / 1.) acetic anhydride, 70 deg C, 2 h, 2.) from 20 to 70 deg C, 1 h

2: NaNO₂, AcOH / H₂O / 2 h / Ambient temperature

3: Na₂S₂O₄, 25percent aq. NH₄OH / 20 - 50 °C

4: 2.) 2.2 M aq. NaOH / 1.) reflux, 2 h, 2.) reflux, 45 min

With ammonium hydroxide; sodium hydroxide; sodium dithionite; acetic anhydride; acetic acid; sodium nitrite; In water;
DOI:10.1016/0223-5234(90)90130-U